methyl (3R,4S,5R)-3,5-dihydroxy-4-octadecanoyloxycyclohexene-1-carboxylate

C26H46O6 — CID 10895705

IUPACmethyl (3R,4S,5R)-3,5-dihydroxy-4-octadecanoyloxycyclohexene-1-carboxylate
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](O)C=C(C(=O)OC)C[C@H]1O
InChIInChI=1S/C26H46O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(29)32-25-22(27)19-21(20-23(25)28)26(30)31-2/h19,22-23,25,27-28H,3-18,20H2,1-2H3/t22-,23-,25-/m1/s1
InChIKeyZUVVBAXIBCGYGI-VDKIKQQVSA-N
MW454.65 g/mol
LogP5.38
Rot. Bonds18

About methyl (3R,4S,5R)-3,5-dihydroxy-4-octadecanoyloxycyclohexene-1-carboxylate

methyl (3R,4S,5R)-3,5-dihydroxy-4-octadecanoyloxycyclohexene-1-carboxylate (PubChem CID 10895705) has the molecular formula C26H46O6 and a molecular weight of 454.65 g/mol. Its IUPAC name is methyl (3R,4S,5R)-3,5-dihydroxy-4-octadecanoyloxycyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S,5R)-3,5-dihydroxy-4-octadecanoyloxycyclohexene-1-carboxylate
PubChem CID10895705
Molecular FormulaC26H46O6
Molecular Weight454.65 g/mol
Exact Mass454.33
IUPAC Namemethyl (3R,4S,5R)-3,5-dihydroxy-4-octadecanoyloxycyclohexene-1-carboxylate
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](O)C=C(C(=O)OC)C[C@H]1O
InChIInChI=1S/C26H46O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(29)32-25-22(27)19-21(20-23(25)28)26(30)31-2/h19,22-23,25,27-28H,3-18,20H2,1-2H3/t22-,23-,25-/m1/s1
InChIKeyZUVVBAXIBCGYGI-VDKIKQQVSA-N
XLogP5.38
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.65
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] dodecanoate
CID 101479757
[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] dodecanoate
CID 102152298
(2,3,4,5,6-pentahydroxycyclohexyl) dodecanoate
CID 164776701
cyclopropyl decanoate
CID 154321154
methyl heptadecanoate
CID 15609
methyl tetradecanoate
CID 89052795
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
[4,6-di(octanoyloxy)-1,3,5-trioxan-2-yl] octanoate
CID 58711194
[(1R,2R)-2-hydroxycyclohexyl] decanoate
CID 122221487
(1-hydroxy-2,5-dioxopyrrolidin-3-yl) hexadecanoate
CID 70110092
methanol;methyl decanoate
CID 174459243

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S,5R)-3,5-dihydroxy-4-octadecanoyloxycyclohexene-1-carboxylate?
The IUPAC name of methyl (3R,4S,5R)-3,5-dihydroxy-4-octadecanoyloxycyclohexene-1-carboxylate (CID 10895705) is methyl (3R,4S,5R)-3,5-dihydroxy-4-octadecanoyloxycyclohexene-1-carboxylate.
What is the SMILES notation for methyl (3R,4S,5R)-3,5-dihydroxy-4-octadecanoyloxycyclohexene-1-carboxylate?
The canonical SMILES for methyl (3R,4S,5R)-3,5-dihydroxy-4-octadecanoyloxycyclohexene-1-carboxylate is CCCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](O)C=C(C(=O)OC)C[C@H]1O.
What is the InChIKey of methyl (3R,4S,5R)-3,5-dihydroxy-4-octadecanoyloxycyclohexene-1-carboxylate?
The InChIKey is ZUVVBAXIBCGYGI-VDKIKQQVSA-N. The full InChI is InChI=1S/C26H46O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(29)32-25-22(27)19-21(20-23(25)28)26(30)31-2/h19,22-23,25,27-28H,3-18,20H2,1-2H3/t22-,23-,25-/m1/s1.
What are the key properties of methyl (3R,4S,5R)-3,5-dihydroxy-4-octadecanoyloxycyclohexene-1-carboxylate?
methyl (3R,4S,5R)-3,5-dihydroxy-4-octadecanoyloxycyclohexene-1-carboxylate has a molecular weight of 454.65 g/mol, XLogP of 5.38, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S,5R)-3,5-dihydroxy-4-octadecanoyloxycyclohexene-1-carboxylate is sourced from PubChem (CID 10895705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).